19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C34H34ClFN4O5S — CID 155123850

IUPAC19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)CN(C1CC1)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C34H34ClFN4O5S/c1-20-30-28(37-38(20)2)19-40(23-10-11-23)46(43,44)17-5-15-39-32-26(13-14-27(35)31(30)32)25(33(39)34(41)42)7-4-16-45-29-8-3-6-21-18-22(36)9-12-24(21)29/h3,6,8-9,12-14,18,23H,4-5,7,10-11,15-17,19H2,1-2H3,(H,41,42)
InChIKeyKSYSWTYWPMVLRT-UHFFFAOYSA-N
MW665.19 g/mol
LogP6.70
Rot. Bonds7

About 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 155123850) has the molecular formula C34H34ClFN4O5S and a molecular weight of 665.19 g/mol. Its IUPAC name is 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID155123850
Molecular FormulaC34H34ClFN4O5S
Molecular Weight665.19 g/mol
Exact Mass664.19
IUPAC Name19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)CN(C1CC1)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C34H34ClFN4O5S/c1-20-30-28(37-38(20)2)19-40(23-10-11-23)46(43,44)17-5-15-39-32-26(13-14-27(35)31(30)32)25(33(39)34(41)42)7-4-16-45-29-8-3-6-21-18-22(36)9-12-24(21)29/h3,6,8-9,12-14,18,23H,4-5,7,10-11,15-17,19H2,1-2H3,(H,41,42)
InChIKeyKSYSWTYWPMVLRT-UHFFFAOYSA-N
XLogP6.70
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.19
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 155123850) is 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)CN(C1CC1)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is KSYSWTYWPMVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN4O5S/c1-20-30-28(37-38(20)2)19-40(23-10-11-23)46(43,44)17-5-15-39-32-26(13-14-27(35)31(30)32)25(33(39)34(41)42)7-4-16-45-29-8-3-6-21-18-22(36)9-12-24(21)29/h3,6,8-9,12-14,18,23H,4-5,7,10-11,15-17,19H2,1-2H3,(H,41,42).
What are the key properties of 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 665.19 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 155123850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).